2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate

C24H33F6N2O3PS — CID 19872352

IUPAC2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate
SMILESCCCCCCCCOc1cc(OCC)c(-c2c(S)cccc2[N+]#N)cc1OCC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C24H32N2O3S.F6P/c1-4-7-8-9-10-11-15-29-22-17-20(27-5-2)18(16-21(22)28-6-3)24-19(26-25)13-12-14-23(24)30;1-7(2,3,4,5)6/h12-14,16-17H,4-11,15H2,1-3H3;/q;-1/p+1
InChIKeyUVGSKGIVDUDHKY-UHFFFAOYSA-O
MW574.57 g/mol
LogP11.05
Rot. Bonds13

About 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate

2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate (PubChem CID 19872352) has the molecular formula C24H33F6N2O3PS and a molecular weight of 574.57 g/mol. Its IUPAC name is 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate.

Molecular Properties

Compound Name2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate
PubChem CID19872352
Molecular FormulaC24H33F6N2O3PS
Molecular Weight574.57 g/mol
Exact Mass574.19
IUPAC Name2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate
SMILESCCCCCCCCOc1cc(OCC)c(-c2c(S)cccc2[N+]#N)cc1OCC.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C24H32N2O3S.F6P/c1-4-7-8-9-10-11-15-29-22-17-20(27-5-2)18(16-21(22)28-6-3)24-19(26-25)13-12-14-23(24)30;1-7(2,3,4,5)6/h12-14,16-17H,4-11,15H2,1-3H3;/q;-1/p+1
InChIKeyUVGSKGIVDUDHKY-UHFFFAOYSA-O
XLogP11.05
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1-(3-ethoxy-4-hexoxyphenyl)propan-2-amine
CID 60906663
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
1,2-diethoxy-3-pentoxybenzene
CID 174527240
2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
CID 19760814
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
3-ethoxy-4-hexoxybenzonitrile
CID 20993567
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(1R)-1-(2-decoxyphenyl)propan-1-amine
CID 63485887
1-(2-decoxyphenyl)propan-1-amine
CID 63501298
1-(2-nonoxyphenyl)propan-1-amine
CID 43129040

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate?
The IUPAC name of 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate (CID 19872352) is 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate.
What is the SMILES notation for 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate?
The canonical SMILES for 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate is CCCCCCCCOc1cc(OCC)c(-c2c(S)cccc2[N+]#N)cc1OCC.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate?
The InChIKey is UVGSKGIVDUDHKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O3S.F6P/c1-4-7-8-9-10-11-15-29-22-17-20(27-5-2)18(16-21(22)28-6-3)24-19(26-25)13-12-14-23(24)30;1-7(2,3,4,5)6/h12-14,16-17H,4-11,15H2,1-3H3;/q;-1/p+1.
What are the key properties of 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate?
2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate has a molecular weight of 574.57 g/mol, XLogP of 11.05, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate is sourced from PubChem (CID 19872352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).